2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile

C9H6N2O2 — CID 169459058

IUPAC2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C=CC=O)c[nH]c1=O
InChIInChI=1S/C9H6N2O2/c10-5-8-4-7(2-1-3-12)6-11-9(8)13/h1-4,6H,(H,11,13)
InChIKeyKIVCHOHIJBVEFQ-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.46
Rot. Bonds2

About 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile

2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile (PubChem CID 169459058) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
PubChem CID169459058
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C=CC=O)c[nH]c1=O
InChIInChI=1S/C9H6N2O2/c10-5-8-4-7(2-1-3-12)6-11-9(8)13/h1-4,6H,(H,11,13)
InChIKeyKIVCHOHIJBVEFQ-UHFFFAOYSA-N
XLogP0.46
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645
4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
CID 169458688
5-iodo-2-oxo-1H-pyridine-3-carbonitrile
CID 45480261
2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
CID 129188916
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
3-(5-chloro-2-oxo-1H-pyridin-3-yl)prop-2-enal
CID 169458878
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile
CID 115032132
5-amino-2-(3-oxoprop-1-enyl)benzonitrile
CID 169459046
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 170466063
5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 115046951
3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanamide
CID 171868161

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile (CID 169459058) is 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile is N#Cc1cc(C=CC=O)c[nH]c1=O.
What is the InChIKey of 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile?
The InChIKey is KIVCHOHIJBVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-5-8-4-7(2-1-3-12)6-11-9(8)13/h1-4,6H,(H,11,13).
What are the key properties of 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile?
2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile has a molecular weight of 174.16 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 169459058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).